5LL9

Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.298, 73.887, 91.285
Unit cell angles	90.00, 108.76, 90.00

Refinement procedure

Resolution	73.190 - 1.450
R-factor	0.1742
Rwork	0.171
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.025
RMSD bond angle	2.287
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.436	86.436	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.045	0.022	0.414
Rmeas	0.054
Rpim	0.020
Total number of observations	1174019
Number of reflections	170401
<I/σ(I)>	21.8	18.1	1.9
Completeness [%]	99.1	98.9	99.2
Redundancy	6.9	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.2M ammonium sulfate and 30% PEG4000